| SpectraBase Spectrum ID |
GW84524mQmu |
| Name |
Valdecoxib |
| CAS Registry Number |
181695-72-7 |
| Classification |
Non-steroidal anti-inflammatory (NSAID) |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found) |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
314.072513490 u |
| Formula |
C16H14N2O3S |
| InChI |
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20) |
| InChIKey |
LNPDTQAFDNKSHK-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
314.359 g/mol |
| Nominal Mass |
314 u |
| Quality |
944 |
| Retention Index |
2800 |
| SMILES |
NS(C1=CC=C(C=2C(C3=CC=CC=C3)=NOC2C)C=C1)(=O)=O |
| SPLASH |
splash10-03kc-9675000000-23b10219d043c31cf3ab |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
4-(5-Methyl-3-phenyl-oxazol-4-yl)benzenesulfonamide |
| Technique |
GC/MS |
| Wiley ID |
DD2024_004230 |
